REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ds5_1_G DATA FIRST_RESID 188 DATA SEQUENCE YGFKIHPMAY QLQLQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 188 Y HA 0.000 nan 4.550 nan 0.000 0.201 188 Y C 0.000 176.183 175.900 0.472 0.000 1.272 188 Y CA 0.000 58.344 58.100 0.407 0.000 1.940 188 Y CB 0.000 38.527 38.460 0.111 0.000 1.050 189 G N 1.659 110.714 108.800 0.425 0.000 2.357 189 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.282 189 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.282 189 G C -0.386 174.638 174.900 0.207 0.000 0.910 189 G CA 0.484 45.626 45.100 0.070 0.000 1.267 189 G HN 0.363 nan 8.290 nan 0.000 0.476 190 F N -0.065 119.841 119.950 -0.074 0.000 2.464 190 F HA 0.575 5.102 4.527 -0.000 0.000 0.353 190 F C 0.703 176.269 175.800 -0.390 0.000 1.191 190 F CA -1.531 56.411 58.000 -0.096 0.000 1.147 190 F CB 0.278 39.237 39.000 -0.069 0.000 1.294 190 F HN 0.116 nan 8.300 nan 0.000 0.583 191 K N 3.752 124.191 120.400 0.066 0.000 2.375 191 K HA 0.674 4.994 4.320 -0.000 0.000 0.249 191 K C -1.099 175.682 176.600 0.302 0.000 0.942 191 K CA -0.938 55.406 56.287 0.094 0.000 0.806 191 K CB 3.354 35.863 32.500 0.015 0.000 1.227 191 K HN 0.629 nan 8.250 nan 0.000 0.430 192 I N 2.907 123.665 120.570 0.313 0.000 2.493 192 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 192 I C 0.924 177.060 176.117 0.031 0.000 0.998 192 I CA -0.114 61.231 61.300 0.074 0.000 1.137 192 I CB 0.671 38.654 38.000 -0.029 0.000 1.310 192 I HN 0.764 nan 8.210 nan 0.000 0.445 193 H N 4.459 123.574 119.070 0.075 0.000 1.452 193 H HA -0.245 4.311 4.556 -0.000 0.000 0.090 193 H C -1.573 173.785 175.328 0.050 0.000 1.144 193 H CA 2.839 58.916 56.048 0.048 0.000 1.901 193 H CB -2.406 27.376 29.762 0.034 0.000 2.257 193 H HN 0.602 nan 8.280 nan 0.000 0.961 194 P HA 0.142 nan 4.420 nan 0.000 0.286 194 P C 0.361 177.703 177.300 0.071 0.000 1.161 194 P CA 0.349 63.509 63.100 0.101 0.000 0.973 194 P CB 0.617 32.368 31.700 0.086 0.000 1.323 195 M N 0.251 119.904 119.600 0.087 0.000 2.243 195 M HA 0.579 5.059 4.480 -0.000 0.000 0.341 195 M C 0.543 176.867 176.300 0.039 0.000 1.130 195 M CA -0.651 54.686 55.300 0.061 0.000 1.162 195 M CB -0.058 32.587 32.600 0.076 0.000 1.497 195 M HN -0.194 nan 8.290 nan 0.000 0.456 196 A N 2.667 125.448 122.820 -0.065 0.000 2.292 196 A HA 0.634 4.954 4.320 -0.000 0.000 0.265 196 A C -0.591 176.872 177.584 -0.202 0.000 1.133 196 A CA -0.033 51.854 52.037 -0.251 0.000 0.807 196 A CB 0.179 18.999 19.000 -0.299 0.000 1.102 196 A HN 0.947 nan 8.150 nan 0.000 0.502 197 Y N -4.406 115.870 120.300 -0.040 0.000 2.764 197 Y HA 0.525 5.075 4.550 0.000 0.000 0.331 197 Y C 0.333 176.242 175.900 0.015 0.000 1.280 197 Y CA -0.375 57.726 58.100 0.001 0.000 1.065 197 Y CB 0.550 39.031 38.460 0.035 0.000 1.319 197 Y HN 0.677 nan 8.280 nan 0.000 0.453 198 Q N 0.846 120.826 119.800 0.300 0.000 2.622 198 Q HA 0.628 4.968 4.340 -0.000 0.000 0.208 198 Q C -0.653 175.508 176.000 0.269 0.000 0.911 198 Q CA 0.014 55.944 55.803 0.212 0.000 0.893 198 Q CB 1.359 30.158 28.738 0.102 0.000 1.124 198 Q HN 0.602 nan 8.270 nan 0.000 0.634 199 L N 0.593 121.944 121.223 0.214 0.000 2.491 199 L HA 0.392 4.732 4.340 -0.000 0.000 0.254 199 L C -1.473 175.457 176.870 0.101 0.000 1.048 199 L CA -1.448 53.482 54.840 0.151 0.000 0.855 199 L CB 2.263 44.383 42.059 0.103 0.000 1.466 199 L HN 0.046 nan 8.230 nan 0.000 0.409 200 Q N 1.802 121.643 119.800 0.069 0.000 2.402 200 Q HA 0.402 4.742 4.340 -0.000 0.000 0.238 200 Q C -0.489 175.529 176.000 0.031 0.000 1.126 200 Q CA 0.460 56.285 55.803 0.035 0.000 0.904 200 Q CB 0.507 29.259 28.738 0.024 0.000 1.357 200 Q HN 0.404 nan 8.270 nan 0.000 0.491 201 L N 2.338 123.578 121.223 0.027 0.000 3.186 201 L HA 0.164 4.504 4.340 -0.000 0.000 0.292 201 L C -0.470 176.409 176.870 0.015 0.000 1.303 201 L CA -0.426 54.429 54.840 0.024 0.000 0.940 201 L CB 0.469 42.546 42.059 0.031 0.000 1.358 201 L HN 0.577 nan 8.230 nan 0.000 0.581 202 Q N 1.053 120.858 119.800 0.009 0.000 2.327 202 Q HA 0.742 5.082 4.340 -0.000 0.000 0.254 202 Q C 0.002 176.005 176.000 0.006 0.000 0.952 202 Q CA -0.013 55.793 55.803 0.004 0.000 0.884 202 Q CB 2.431 31.168 28.738 -0.001 0.000 1.224 202 Q HN 0.313 nan 8.270 nan 0.000 0.422 203 A N 0.000 122.823 122.820 0.005 0.000 2.254 203 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 203 A CA 0.000 52.040 52.037 0.005 0.000 0.836 203 A CB 0.000 19.004 19.000 0.007 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486